/5H2O/5H2O-BF3/gas CONF3

Title:	/5H2O/5H2O-BF3/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495541
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF3_orca
H	-1.063123	0.964463	-0.903197
O	1.277718	1.753269	0.905888
H	1.785243	2.549927	0.735147
O	-1.652347	1.016356	2.042271
H	-0.834779	1.524799	2.078909
H	1.930430	1.031871	1.087722
H	-1.353233	0.109311	1.912807
O	-0.111495	0.593348	-0.969757
H	0.458839	1.117337	-0.331601
O	-2.441527	1.480811	-0.511256
H	-3.112428	0.858278	-0.803193
H	-2.373380	1.387956	0.465970
O	2.867535	-0.378307	1.108892
H	2.455422	-0.989375	1.726674
H	2.688784	-0.772118	0.244945
B	-0.042167	-0.935444	-0.736082
F	1.202210	-1.340061	-1.182872
F	-0.152117	-1.175383	0.640457
F	-1.087113	-1.480122	-1.421717

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.023598
O2	H6	0.989703
O2	H3	0.959895
O4	H5	0.963470
O4	H7	0.963826
O8	H9	1.003538
O8	B16	1.548101
O10	H12	0.983990
O10	H11	0.960668
O13	H15	0.966149
O13	H14	0.961715
B16	F17	1.382682
B16	F18	1.401613
B16	F19	1.363335

Total SCF energy

	Value	Units
Total Energy	-705.40381131	Eh
Nuclear Repulsion	572.95903400	Eh
Electronic Energy	-1278.36284531	Eh
One Electron Energy	-2119.64253234	Eh
Two Electron Energy	841.27968702	Eh
Potential Energy	-1406.56589543	Eh
Kinetic Energy	701.16208412	Eh
Virial Ratio	2.00604957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66864	-0.21463	0.45401
y	12.02900	-10.89224	1.13676
z	8.16167	-7.19974	0.96193
μ [Debye]			3.95710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40381131	Eh
Dispersion correction	-0.00734522	Eh
Final Single Point Energy	-705.34278748	Eh
Nuclear Repulsion	572.959034	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF3_orca
H	-1.062792	0.963594	-0.902673
O	1.277786	1.753403	0.907478
H	1.784527	2.550217	0.735986
O	-1.653533	1.017775	2.043597
H	-0.835748	1.525101	2.079316
H	1.931641	1.032140	1.086024
H	-1.355443	0.110722	1.912944
O	-0.111063	0.592937	-0.968695
H	0.458874	1.117238	-0.330478
O	-2.441038	1.481245	-0.511685
H	-3.112615	0.859648	-0.804918
H	-2.372781	1.386086	0.465468
O	2.867771	-0.378693	1.107015
H	2.457496	-0.989324	1.725276
H	2.686151	-0.772137	0.243990
B	-0.041580	-0.935857	-0.735526
F	1.202611	-1.340448	-1.182613
F	-0.151297	-1.176498	0.641013
F	-1.086495	-1.480236	-1.421514

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.023491
O2	H6	0.989760
O2	H3	0.959744
O4	H5	0.963031
O4	H7	0.963677
O8	H9	1.003514
O8	B16	1.548033
O10	H12	0.984145
O10	H11	0.960929
O13	H15	0.965710
O13	H14	0.960959
B16	F17	1.382603
B16	F18	1.401715
B16	F19	1.363369

Total SCF energy

	Value	Units
Total Energy	-705.40379820	Eh
Nuclear Repulsion	572.92558406	Eh
Electronic Energy	-1278.32938226	Eh
One Electron Energy	-2119.56740147	Eh
Two Electron Energy	841.23801921	Eh
Potential Energy	-1406.56848511	Eh
Kinetic Energy	701.16468691	Eh
Virial Ratio	2.00604581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66270	-0.21154	0.45116
y	12.03218	-10.89591	1.13628
z	8.15545	-7.19794	0.95751
μ [Debye]			3.94715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4037982	Eh
Dispersion correction	-0.00734463	Eh
Final Single Point Energy	-705.34278408	Eh
Nuclear Repulsion	572.92558406	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF3_orca
H	-1.062079	0.963347	-0.903061
O	1.277816	1.753632	0.908139
H	1.785189	2.550043	0.736750
O	-1.654768	1.017628	2.042523
H	-0.837278	1.525207	2.080153
H	1.931072	1.031997	1.087601
H	-1.356021	0.110524	1.914090
O	-0.110436	0.592486	-0.968090
H	0.459109	1.117123	-0.329879
O	-2.440521	1.481060	-0.512554
H	-3.112777	0.859959	-0.805406
H	-2.373274	1.387682	0.464913
O	2.868066	-0.378291	1.104320
H	2.460002	-0.988812	1.723984
H	2.684586	-0.772512	0.242103
B	-0.041339	-0.936237	-0.734766
F	1.202801	-1.341176	-1.181644
F	-0.151414	-1.176452	0.641846
F	-1.086258	-1.480296	-1.421024

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.023421
O2	H6	0.989802
O2	H3	0.959725
O4	H5	0.962986
O4	H7	0.963630
O8	H9	1.003463
O8	B16	1.547969
O10	H12	0.984217
O10	H11	0.960967
O13	H15	0.965657
O13	H14	0.960851
B16	F17	1.382592
B16	F18	1.401742
B16	F19	1.363380

Total SCF energy

	Value	Units
Total Energy	-705.40383653	Eh
Nuclear Repulsion	572.95269569	Eh
Electronic Energy	-1278.35653221	Eh
One Electron Energy	-2119.62691802	Eh
Two Electron Energy	841.27038580	Eh
Potential Energy	-1406.56974780	Eh
Kinetic Energy	701.16591127	Eh
Virial Ratio	2.00604411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66107	-0.21119	0.44988
y	12.03507	-10.89787	1.13720
z	8.15307	-7.19101	0.96205
μ [Debye]			3.95506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40383653	Eh
Dispersion correction	-0.00734442	Eh
Final Single Point Energy	-705.34280761	Eh
Nuclear Repulsion	572.95269569	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF3_orca
H	-1.061885	0.963521	-0.902780
O	1.277973	1.753329	0.908538
H	1.784619	2.550335	0.737302
O	-1.655364	1.017484	2.043045
H	-0.837797	1.525418	2.079138
H	1.931908	1.032210	1.087407
H	-1.356684	0.110452	1.913479
O	-0.110365	0.592277	-0.967672
H	0.459312	1.116816	-0.329517
O	-2.440444	1.481383	-0.512549
H	-3.112347	0.860370	-0.805993
H	-2.373558	1.387558	0.464834
O	2.868753	-0.378236	1.104285
H	2.459068	-0.989133	1.722986
H	2.686780	-0.771783	0.241190
B	-0.041636	-0.936451	-0.734284
F	1.202288	-1.341743	-1.181637
F	-0.151295	-1.176474	0.642328
F	-1.086848	-1.480425	-1.420107

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.023437
O2	H6	0.989766
O2	H3	0.959808
O4	H5	0.963180
O4	H7	0.963693
O8	H9	1.003451
O8	B16	1.547967
O10	H12	0.984152
O10	H11	0.960843
O13	H15	0.965881
O13	H14	0.961160
B16	F17	1.382654
B16	F18	1.401676
B16	F19	1.363352

Total SCF energy

	Value	Units
Total Energy	-705.40375711	Eh
Nuclear Repulsion	572.92751154	Eh
Electronic Energy	-1278.33126864	Eh
One Electron Energy	-2119.57460585	Eh
Two Electron Energy	841.24333721	Eh
Potential Energy	-1406.56706931	Eh
Kinetic Energy	701.16331220	Eh
Virial Ratio	2.00604773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66359	-0.21306	0.45053
y	12.03775	-10.89927	1.13848
z	8.14655	-7.18929	0.95726
μ [Debye]			3.95041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40375711	Eh
Dispersion correction	-0.00734418	Eh
Final Single Point Energy	-705.34273763	Eh
Nuclear Repulsion	572.92751154	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF3_orca
H	-1.061873	0.963118	-0.902394
O	1.278063	1.753364	0.909447
H	1.784664	2.550330	0.737759
O	-1.656380	1.018136	2.042623
H	-0.838304	1.525247	2.080017
H	1.932169	1.032044	1.086885
H	-1.358462	0.110710	1.913761
O	-0.110258	0.592039	-0.966811
H	0.459067	1.116654	-0.328387
O	-2.440384	1.482049	-0.513232
H	-3.112186	0.861192	-0.807071
H	-2.373314	1.387281	0.463991
O	2.869505	-0.378069	1.102541
H	2.461168	-0.989134	1.722164
H	2.685802	-0.771617	0.239706
B	-0.041486	-0.936727	-0.733548
F	1.202563	-1.341947	-1.180745
F	-0.151370	-1.177057	0.642948
F	-1.086503	-1.480707	-1.419660

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.023436
O2	H6	0.989768
O2	H3	0.959831
O4	H5	0.963228
O4	H7	0.963734
O8	H9	1.003463
O8	B16	1.547988
O10	H12	0.984096
O10	H11	0.960793
O13	H15	0.965977
O13	H14	0.961287
B16	F17	1.382695
B16	F18	1.401633
B16	F19	1.363350

Total SCF energy

	Value	Units
Total Energy	-705.40382268	Eh
Nuclear Repulsion	572.91233533	Eh
Electronic Energy	-1278.31615800	Eh
One Electron Energy	-2119.54357680	Eh
Two Electron Energy	841.22741880	Eh
Potential Energy	-1406.56753027	Eh
Kinetic Energy	701.16370760	Eh
Virial Ratio	2.00604725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66191	-0.21241	0.44951
y	12.03913	-10.90219	1.13694
z	8.14167	-7.18393	0.95774
μ [Debye]			3.94752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40382268	Eh
Dispersion correction	-0.00734383	Eh
Final Single Point Energy	-705.34279847	Eh
Nuclear Repulsion	572.91233533	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF3_orca
H	-1.061524	0.963158	-0.902323
O	1.278061	1.753321	0.909617
H	1.784919	2.550153	0.738319
O	-1.657283	1.017786	2.042472
H	-0.839718	1.525524	2.080138
H	1.931953	1.031903	1.087485
H	-1.358562	0.110667	1.913578
O	-0.110009	0.591812	-0.966503
H	0.459402	1.116431	-0.328131
O	-2.440129	1.482053	-0.513770
H	-3.112231	0.861277	-0.807264
H	-2.373592	1.388327	0.463620
O	2.870019	-0.377808	1.101826
H	2.462224	-0.989383	1.721046
H	2.686597	-0.771138	0.238945
B	-0.041631	-0.936951	-0.733041
F	1.202193	-1.342589	-1.180613
F	-0.151235	-1.177012	0.643488
F	-1.086969	-1.480629	-1.418902

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.023425
O2	H6	0.989776
O2	H3	0.959786
O4	H5	0.963135
O4	H7	0.963697
O8	H9	1.003480
O8	B16	1.547998
O10	H12	0.984125
O10	H11	0.960845
O13	H15	0.965876
O13	H14	0.961121
B16	F17	1.382737
B16	F18	1.401597
B16	F19	1.363350

Total SCF energy

	Value	Units
Total Energy	-705.40379746	Eh
Nuclear Repulsion	572.90807934	Eh
Electronic Energy	-1278.31187680	Eh
One Electron Energy	-2119.53608776	Eh
Two Electron Energy	841.22421096	Eh
Potential Energy	-1406.56803660	Eh
Kinetic Energy	701.16423915	Eh
Virial Ratio	2.00604646

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66383	-0.21376	0.45007
y	12.04143	-10.90312	1.13830
z	8.13836	-7.18022	0.95814
μ [Debye]			3.95111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40379746	Eh
Dispersion correction	-0.00734349	Eh
Final Single Point Energy	-705.34278253	Eh
Nuclear Repulsion	572.90807934	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF3_orca
H	-1.061102	0.963180	-0.902419
O	1.278354	1.752788	0.910339
H	1.784339	2.550170	0.739070
O	-1.658474	1.017964	2.042226
H	-0.840783	1.525406	2.079881
H	1.933123	1.031990	1.087462
H	-1.360012	0.110635	1.914371
O	-0.109669	0.591554	-0.965841
H	0.459478	1.116260	-0.327312
O	-2.439774	1.482305	-0.514178
H	-3.112104	0.862150	-0.808575
H	-2.374646	1.388501	0.463322
O	2.871231	-0.377836	1.100177
H	2.463544	-0.989137	1.719608
H	2.686957	-0.771116	0.237508
B	-0.041647	-0.937186	-0.732214
F	1.202146	-1.343157	-1.179653
F	-0.151418	-1.176891	0.644331
F	-1.087056	-1.480681	-1.418122

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.023403
O2	H6	0.989770
O2	H3	0.959777
O4	H5	0.963086
O4	H7	0.963676
O8	H9	1.003476
O8	B16	1.547984
O10	H12	0.984148
O10	H11	0.960880
O13	H15	0.965828
O13	H14	0.961037
B16	F17	1.382764
B16	F18	1.401565
B16	F19	1.363355

Total SCF energy

	Value	Units
Total Energy	-705.40380116	Eh
Nuclear Repulsion	572.90431781	Eh
Electronic Energy	-1278.30811897	Eh
One Electron Energy	-2119.53026556	Eh
Two Electron Energy	841.22214659	Eh
Potential Energy	-1406.56847397	Eh
Kinetic Energy	701.16467281	Eh
Virial Ratio	2.00604584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66317	-0.21519	0.44798
y	12.04376	-10.90402	1.13974
z	8.13145	-7.17431	0.95714
μ [Debye]			3.95069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40380116	Eh
Dispersion correction	-0.00734286	Eh
Final Single Point Energy	-705.34278695	Eh
Nuclear Repulsion	572.90431781	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF3_orca
H	-1.061102	0.963180	-0.902419
O	1.278354	1.752788	0.910339
H	1.784339	2.550170	0.739070
O	-1.658474	1.017964	2.042226
H	-0.840783	1.525406	2.079881
H	1.933123	1.031990	1.087462
H	-1.360012	0.110635	1.914371
O	-0.109669	0.591554	-0.965841
H	0.459478	1.116260	-0.327312
O	-2.439774	1.482305	-0.514178
H	-3.112104	0.862150	-0.808575
H	-2.374646	1.388501	0.463322
O	2.871231	-0.377836	1.100177
H	2.463544	-0.989137	1.719608
H	2.686957	-0.771116	0.237508
B	-0.041647	-0.937186	-0.732214
F	1.202146	-1.343157	-1.179653
F	-0.151418	-1.176891	0.644331
F	-1.087056	-1.480681	-1.418122

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.023403
O2	H6	0.989770
O2	H3	0.959777
O4	H5	0.963086
O4	H7	0.963676
O8	H9	1.003476
O8	B16	1.547984
O10	H12	0.984148
O10	H11	0.960880
O13	H15	0.965828
O13	H14	0.961037
B16	F17	1.382764
B16	F18	1.401565
B16	F19	1.363355

Total SCF energy

	Value	Units
Total Energy	-705.40379355	Eh
Nuclear Repulsion	572.90431781	Eh
Electronic Energy	-1278.30811136	Eh
One Electron Energy	-2119.53008179	Eh
Two Electron Energy	841.22197043	Eh
Potential Energy	-1406.56832761	Eh
Kinetic Energy	701.16453405	Eh
Virial Ratio	2.00604603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66317	-0.21514	0.44803
y	12.04376	-10.90411	1.13965
z	8.13145	-7.17436	0.95710
μ [Debye]			3.95049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40379355	Eh
Dispersion correction	-0.00734286	Eh
Final Single Point Energy	-705.34277934	Eh
Nuclear Repulsion	572.90431781	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges